(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

C28H37BrN2O3 — CID 100569699

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37BrN2O3/c1-20(27(33)30-24-8-6-5-7-9-24)31(18-21-10-14-23(29)15-11-21)26(32)19-34-25-16-12-22(13-17-25)28(2,3)4/h10-17,20,24H,5-9,18-19H2,1-4H3,(H,30,33)/t20-/m1/s1
InChIKeyGXQMZTPIVFMYHH-HXUWFJFHSA-N
MW529.52 g/mol
LogP5.99
Rot. Bonds8

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100569699) has the molecular formula C28H37BrN2O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100569699
Molecular FormulaC28H37BrN2O3
Molecular Weight529.52 g/mol
Exact Mass528.20
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37BrN2O3/c1-20(27(33)30-24-8-6-5-7-9-24)31(18-21-10-14-23(29)15-11-21)26(32)19-34-25-16-12-22(13-17-25)28(2,3)4/h10-17,20,24H,5-9,18-19H2,1-4H3,(H,30,33)/t20-/m1/s1
InChIKeyGXQMZTPIVFMYHH-HXUWFJFHSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613367
(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100570531
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196453
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620004
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615924
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100511836
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132985498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100569699) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GXQMZTPIVFMYHH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37BrN2O3/c1-20(27(33)30-24-8-6-5-7-9-24)31(18-21-10-14-23(29)15-11-21)26(32)19-34-25-16-12-22(13-17-25)28(2,3)4/h10-17,20,24H,5-9,18-19H2,1-4H3,(H,30,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 529.52 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).